N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide

C29H26ClF3N4O2 — CID 58228352

IUPACN-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc2ncccc12
InChIInChI=1S/C29H26ClF3N4O2/c30-21-9-7-20(8-10-21)28(39)12-15-37(16-13-28)25(19-6-11-26(35-17-19)29(31,32)33)18-36-27(38)23-3-1-5-24-22(23)4-2-14-34-24/h1-11,14,17,25,39H,12-13,15-16,18H2,(H,36,38)
InChIKeyAUZRRDQUCWEJAT-UHFFFAOYSA-N
MW555.00 g/mol
LogP5.76
Rot. Bonds6

About N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide

N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide (PubChem CID 58228352) has the molecular formula C29H26ClF3N4O2 and a molecular weight of 555.00 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide
PubChem CID58228352
Molecular FormulaC29H26ClF3N4O2
Molecular Weight555.00 g/mol
Exact Mass554.17
IUPAC NameN-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc2ncccc12
InChIInChI=1S/C29H26ClF3N4O2/c30-21-9-7-20(8-10-21)28(39)12-15-37(16-13-28)25(19-6-11-26(35-17-19)29(31,32)33)18-36-27(38)23-3-1-5-24-22(23)4-2-14-34-24/h1-11,14,17,25,39H,12-13,15-16,18H2,(H,36,38)
InChIKeyAUZRRDQUCWEJAT-UHFFFAOYSA-N
XLogP5.76
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide?
The IUPAC name of N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide (CID 58228352) is N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide?
The InChIKey is AUZRRDQUCWEJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O2/c30-21-9-7-20(8-10-21)28(39)12-15-37(16-13-28)25(19-6-11-26(35-17-19)29(31,32)33)18-36-27(38)23-3-1-5-24-22(23)4-2-14-34-24/h1-11,14,17,25,39H,12-13,15-16,18H2,(H,36,38).
What are the key properties of N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide?
N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide has a molecular weight of 555.00 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).